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DTSTART:19700308T020000
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DTSTAMP:20260522T150115Z
LOCATION:C140/142
DTSTART;TZID=America/Chicago:20181113T143000
DTEND;TZID=America/Chicago:20181113T150000
UID:submissions.supercomputing.org_SC18_sess206_pap120@linklings.com
SUMMARY:Redesigning LAMMPS for Petascale and Hundred-Billion-Atom Simulati
 on on Sunway TaihuLight
DESCRIPTION:Xiaohui Duan, Ping Gao, Tingjian Zhang, Meng Zhang, and Weiguo
  Liu (Shandong University); Wusheng Zhang, Wei Xue, Haohuan Fu, Lin Gan, a
 nd Dexun Chen (Tsinghua University); Xiangxu Meng (Shandong University); a
 nd Guangwen Yang (Tsinghua University)\n\nLarge-scale molecular dynamics (
 MD) simulations on supercomputers play an increasingly important role in m
 any research areas. In this paper, we present our efforts on redesigning t
 he widely used LAMMPS MD simulator for Sunway TaihuLight supercomputer and
  its ShenWei many-core architecture (SW26010). The memory constraints of S
 W26010 bring a number of new challenges for achieving efficient MD impleme
 ntation on it. In order to overcome these constraints, we employ four leve
 ls of optimization: (1) a hybrid memory update strategy; (2) a software ca
 che strategy; (3) customized transcendental math functions; and (4) a full
  pipeline acceleration. Furthermore, we redesign the code to enable all po
 ssible vectorization. Experiments show that our redesigned software on a s
 ingle SW26010 processor can outperform over 100 E5-2650 cores for running 
 the latest stable release (11Aug17) of LAMMPS. We also achieve a performan
 ce of over 2.43 PFlops for a Tersoff simulation when using 16,384 nodes on
  Sunway TaihuLight.\n\nTag: Algorithms, Applications, Computational Biolog
 y, Scientific Computing\n\nRegistration Category: Tech Program Reg Pass\n\
 nFinalist: BP Finalist\n\nSession Chair: Allison H. Baker (National Center
  for Atmospheric Research (NCAR))\n\n
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